GENERAL INFO
| Title: | Fluvalinate-tau_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419048 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736248 |
| F2 | C25 | 1.335826 |
| F3 | C25 | 1.342211 |
| F4 | C25 | 1.343944 |
| O5 | C16 | 1.425755 |
| O5 | C14 | 1.335928 |
| O6 | C14 | 1.200924 |
| O7 | C30 | 1.367476 |
| O7 | C26 | 1.364981 |
| N8 | C11 | 1.443389 |
| N8 | H44 | 1.009628 |
| N8 | C15 | 1.361192 |
| N9 | C27 | 1.148176 |
| C10 | H36 | 1.095589 |
| C10 | C12 | 1.523995 |
| C10 | C13 | 1.524502 |
| C10 | C11 | 1.532530 |
| C11 | H37 | 1.090813 |
| C11 | C14 | 1.524594 |
| C12 | H39 | 1.089519 |
| C12 | H40 | 1.090674 |
| C12 | H38 | 1.092357 |
| C13 | H41 | 1.090518 |
| C13 | H43 | 1.092297 |
| C13 | H42 | 1.091545 |
| C15 | C17 | 1.405801 |
| C15 | C18 | 1.404580 |
| C16 | C19 | 1.510740 |
| C16 | C27 | 1.463602 |
| C16 | H45 | 1.094775 |
| C17 | C21 | 1.378586 |
| C18 | C22 | 1.378389 |
| C18 | H46 | 1.080414 |
| C19 | C23 | 1.390004 |
| C19 | C24 | 1.385916 |
| C20 | C25 | 1.488032 |
| C20 | C22 | 1.390868 |
| C20 | C21 | 1.385705 |
| C21 | H47 | 1.080828 |
| C22 | H48 | 1.083009 |
| C23 | H49 | 1.083313 |
| C23 | C26 | 1.383817 |
| C24 | H50 | 1.082387 |
| C24 | C28 | 1.388456 |
| C26 | C29 | 1.390821 |
| C28 | H51 | 1.081859 |
| C28 | C29 | 1.384289 |
| C29 | H52 | 1.082629 |
| C30 | C31 | 1.388261 |
| C30 | C32 | 1.388859 |
| C31 | C33 | 1.386213 |
| C31 | H53 | 1.082459 |
| C32 | H54 | 1.082174 |
| C32 | C34 | 1.387552 |
| C33 | H55 | 1.082432 |
| C33 | C35 | 1.387904 |
| C34 | H56 | 1.082070 |
| C34 | C35 | 1.387859 |
| C35 | H57 | 1.081881 |
Solvation input
| CPCM Dielectric | -0.03636596Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13054279 | Eh |
| Nuclear Repulsion | 4131.09570876 | Eh |
| Electronic Energy | -6230.22625155 | Eh |
| One Electron Energy | -11096.79634892 | Eh |
| Two Electron Energy | 4866.57009737 | Eh |
| Potential Energy | -4190.96378783 | Eh |
| Kinetic Energy | 2091.83324504 | Eh |
| Virial Ratio | 2.00348847 | |
| Dispersion correction | -0.039752668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.06544 | -32.48469 | 1.58075 |
| y | 0.43836 | 0.09566 | 0.53402 |
| z | -13.43925 | 11.54257 | -1.89667 |
| μ [Debye] | 6.42091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13054279 | Eh |
| Final Single Point Energy | -2099.17029546 | |
| CPCM Dielectric | -0.03636596 | Eh |
| Nuclear Repulsion | 4131.09570876 | Eh |
| Dispersion correction | -0.039752668 | Eh |
Report data
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